(2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C16H19N3OS — CID 98751355

IUPAC(2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc2ccccc2s1
InChIInChI=1S/C16H19N3OS/c17-15(20)13-9-10-5-1-3-7-12(10)19(13)16-18-11-6-2-4-8-14(11)21-16/h2,4,6,8,10,12-13H,1,3,5,7,9H2,(H2,17,20)/t10-,12-,13-/m0/s1
InChIKeyVRVHZBDQJZZYHE-DRZSPHRISA-N
MW301.41 g/mol
LogP2.92
Rot. Bonds2

About (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 98751355) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID98751355
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name(2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc2ccccc2s1
InChIInChI=1S/C16H19N3OS/c17-15(20)13-9-10-5-1-3-7-12(10)19(13)16-18-11-6-2-4-8-14(11)21-16/h2,4,6,8,10,12-13H,1,3,5,7,9H2,(H2,17,20)/t10-,12-,13-/m0/s1
InChIKeyVRVHZBDQJZZYHE-DRZSPHRISA-N
XLogP2.92
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 126836110
1-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 16783768
(1S,5R)-9-(1,3-benzothiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 163310507
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
ethyl 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate
CID 18721820
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524
1-[1-(1,3-benzothiazol-2-yl)piperidine-4-carbonyl]piperidine-2-carboxylic acid
CID 102561478
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole
CID 154581266
1-(2-carbamoylphenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43199905
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
methyl (2S)-1-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylate
CID 136589227

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 98751355) is (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc2ccccc2s1.
What is the InChIKey of (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is VRVHZBDQJZZYHE-DRZSPHRISA-N. The full InChI is InChI=1S/C16H19N3OS/c17-15(20)13-9-10-5-1-3-7-12(10)19(13)16-18-11-6-2-4-8-14(11)21-16/h2,4,6,8,10,12-13H,1,3,5,7,9H2,(H2,17,20)/t10-,12-,13-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(1,3-benzothiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 98751355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).